GENERAL INFO

Title: 000273251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4OS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1078.39334497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9976 1.5557 -0.0002 7.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1451 -89.2408 -95.4322 -6.1374 -0.0007 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1078.39334141 Eh
Zero-point correction 0.192103 Eh
Thermal correction to Energy 0.205794 Eh
Thermal correction to Enthalpy 0.206738 Eh
Thermal correction to Gibbs Free Energy 0.149389 Eh
Sum of electronic and zero-point Energies -1078.201238 Eh
Sum of electronic and thermal Energies -1078.187548 Eh
Sum of electronic and thermal Enthalpies -1078.186603 Eh
Sum of electronic and thermal Free Energies -1078.243952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9893 1.5930 -0.0002 7.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4891 -89.5488 -95.4321 -6.8277 -0.0006 -0.0016

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